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N-[4-[(3-Bromophenyl)Amino]-6-Quinazolinyl]-2-Butynamide
CAS: 194423-06-8 | C18H13BrN4O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
194423-06-8
Molecular Formula:
C18H13BrN4O
Molecular Mass:
381.23 g/mol
Names and Synonyms:
N-[4-[(3-Bromophenyl)Amino]-6-Quinazolinyl]-2-Butynamide
2-Butynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-
N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide
CL 387785
EKI 785
WAY-EKI 785
EKB 785
Identifiers:
SMILES:
CC#CC(O)=Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChI:
InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
Key Properties
Melting Point
274-276 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.23 g/mol | CAS Common Chemistry |
| 381.23300000000006 g/mol | RDKit | |
| 380.027273136 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CC)NC=1C=CC2=NC=NC(NC=3C=CC=C(Br)C3)=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23) | CAS Common Chemistry |
| InChI Key | InChIKey=BTYYWOYVBXILOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274-276 °C | CAS Common Chemistry |
| Name | N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.4 Ų | RDKit |
| LogP | 4.747200000000002 | RDKit |
| Molar Refractivity | 100.13650000000004 | RDKit |
